[(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate

C22H19NO7S — CID 70081523

IUPAC[(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate
SMILESCO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)C(OC(=O)c3ccccc3)S(=O)(=O)[C@@H]12
InChIInChI=1S/C22H19NO7S/c1-13-16(17(24)14-9-5-3-6-10-14)23-19(25)18(29-2)20(23)31(27,28)22(13)30-21(26)15-11-7-4-8-12-15/h3-12,18,20,22H,1-2H3/t18-,20-,22?/m0/s1
InChIKeyMHNFIJNCKMSHHC-LCODYBDSSA-N
MW441.46 g/mol
LogP1.94
Rot. Bonds5

About [(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate

[(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate (PubChem CID 70081523) has the molecular formula C22H19NO7S and a molecular weight of 441.46 g/mol. Its IUPAC name is [(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate.

Molecular Properties

Compound Name[(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate
PubChem CID70081523
Molecular FormulaC22H19NO7S
Molecular Weight441.46 g/mol
Exact Mass441.09
IUPAC Name[(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate
SMILESCO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)C(OC(=O)c3ccccc3)S(=O)(=O)[C@@H]12
InChIInChI=1S/C22H19NO7S/c1-13-16(17(24)14-9-5-3-6-10-14)23-19(25)18(29-2)20(23)31(27,28)22(13)30-21(26)15-11-7-4-8-12-15/h3-12,18,20,22H,1-2H3/t18-,20-,22?/m0/s1
InChIKeyMHNFIJNCKMSHHC-LCODYBDSSA-N
XLogP1.94
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate?
The IUPAC name of [(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate (CID 70081523) is [(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate.
What is the SMILES notation for [(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate?
The canonical SMILES for [(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate is CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(C)C(OC(=O)c3ccccc3)S(=O)(=O)[C@@H]12.
What is the InChIKey of [(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate?
The InChIKey is MHNFIJNCKMSHHC-LCODYBDSSA-N. The full InChI is InChI=1S/C22H19NO7S/c1-13-16(17(24)14-9-5-3-6-10-14)23-19(25)18(29-2)20(23)31(27,28)22(13)30-21(26)15-11-7-4-8-12-15/h3-12,18,20,22H,1-2H3/t18-,20-,22?/m0/s1.
What are the key properties of [(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate?
[(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate has a molecular weight of 441.46 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7S)-2-benzoyl-7-methoxy-3-methyl-5,5,8-trioxo-5λ6-thia-1-azabicyclo[4.2.0]oct-2-en-4-yl] benzoate is sourced from PubChem (CID 70081523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).